Distinguishing yy-G tautomers by their spectroscopic signatures: A theoretical investigation

被引：2

作者：

Zhang, Laibin ^{[1
]}

Ren, Tingqi ^{[2
]}

机构：

[1] Qufu Normal Univ, Dept Phys, Qufu 273165, Peoples R China

[2] Shandong Univ Sci & Technol, Coll Sci, Qingdao 266590, Peoples R China

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2013年 / 113卷 / 08期

关键词：

yy-guanine; excited states; fluorescent properties; pairing effect; ab initio calculations; DENSITY-FUNCTIONAL THEORY; SIZE-EXPANDED DNA; TRANSFER EXCITED-STATES; T7; RNA-POLYMERASE; AB-INITIO; CHARGE-TRANSFER; 2-AMINOPURINE FLUORESCENCE; ASYMPTOTIC CORRECTION; MOLECULAR-DYNAMICS; CHEMICAL ETIOLOGY;

D O I：

10.1002/qua.24267

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A comprehensive theoretical study of electronic transitions of naphtho-homologated yyG and its five possible tautomers (yyG-AO7, yyG-AEc, yyG-AEt, yyG-IcO17, and yyG-ItO17) was performed. The nature of the low-lying excited states is discussed, and the results are compared to that of y-bases. Geometry optimizations were performed on the lowest excited singlet * states. Finally, the effects of methanol solution and hydrogen bonding with cytosine on the absorption and emission spectra were examined. The ground state structures were optimized using both the DFT and ab initio HF methods, whereas the excited-state structures were optimized using the CIS method. The methanol solution was found to red-shifts both the absorption and emission maxima of the studied bases except for yyG, for which the absorption and emission maxima were blue-shifted after solvation. In addition, hydrogen bonding with cytosine was found to blue-shifts both the absorption and emission maxima of yyG, yyG-AO7, yyG-IcO17, and yyG-ItO17. (c) 2013 Wiley Periodicals, Inc.

引用

页码：1225 / 1233

页数：9

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